MMsINC Database Search


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MMsINC code: MMs01513586

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1ccc(cc1)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C16H16N2O2/c1-3-9-18-16(19)14(12-17)11-13-5-7-15(8-6-13)20-10-4-2/h3-8,11H,1-2,9-10H2,(H,18,19)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1043 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.46663	SlogP: 2.46058	Reactive groups: 0

Topological Properties
Globularity: 0.0191805	Sterimol/B1: 2.33097	Sterimol/B2: 2.5176	Sterimol/B3: 3.5943
Sterimol/B4: 6.57831	Sterimol/L: 18.9935

Surface and Volume Properties
Accessible surface: 552.919	Positive charged surface: 306.057	Negative charged surface: 246.862	Volume: 274.125
Hydrophobic surface: 326.816	Hydrophilic surface: 226.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.